yes,  it is possible to do this in phenix. I am not sure if CCP4 can handle this case.<div><br></div><div>the way to do it in phenix is to use phenix.reflection_file_converter and assign a new space group  ( P 43 (a+b,-a+b,c)   ) and ask to remove all integral absences. Subsequently you move to the standard setting (P43 with small cell).</div>

<div><br></div><div><div>try this maybe</div><div><br></div><div><br></div><div>phenix.reflection_file_converter original.sca --space_group=&#39;P 43 (a+b,-a+b,c)&#39;   --eliminate-invalid-indices --sca=step1.sca</div><div>

<br></div><div>phenix.reflection_file_converter step1.sca --change-of-basis=to_reference_setting --sca=done.sca</div><div><br></div><div><br></div><div>There might be a step missing, send me the full logfile off-list and i&#39;ll fill you in.</div>

<div><br></div><div><br></div><div>HTH</div><div><br></div><div>Peter</div><div><br></div><div><br><br><div class="gmail_quote">2010/7/12 Gregor Hagelueken <span dir="ltr">&lt;<a href="mailto:gregorhagelueken@gmail.com">gregorhagelueken@gmail.com</a>&gt;</span><br>

<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Hi,<br>
<br>
I got the following output from phenix.xtriage:<br>
<br>
...<br>
The full list of Patterson peaks is:<br>
<br>
x      y      z            height   p-value(height)<br>
( 0.500, 0.500, 0.000 ) :   27.056   (2.355e-03)<br>
( 0.333,-0.488, 0.000 ) :    4.790   (9.454e-01)<br>
<br>
If the observed pseudo translationals are crystallographic<br>
the following spacegroups and unit cells are possible:<br>
<br>
space group                operator         unit cell of reference setting<br>
  P 43 (a+b,-a+b,c)       x+1/2, y+1/2, z  (83.41, 83.41, 42.64,  90.00, 90.00, 90.00)<br>
...<br>
<br>
I know I can use REINDEX in CCP4 to reindex the data, but is there a way to do it in phenix?<br>
<br>
Cheers,<br>
Gregor<br>
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</blockquote></div><br><br clear="all"><br>-- <br>-----------------------------------------------------------------<br>P.H. Zwart<br>Research Scientist<br>Berkeley Center for Structural Biology<br>Lawrence Berkeley National Laboratories<br>

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